Structure of PDB 8wqm Chain A Binding Site BS02

Receptor Information
>8wqm Chain A (length=383) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMV
HASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSS
HGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGD
VVLRYVSYKAEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTY
VAGFTGFHQFAEFESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYL
EHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKK
RVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQR
VGCMMYQSGGCGGFGKGNFSELFKSIEEYEKTL
Ligand information
Ligand IDAOQ
InChIInChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKeyKUCQYCKVKVOKAY-CTYIDZIISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C=3O)CC4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl
CACTVS 3.385OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
CACTVS 3.385OC1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
FormulaC22 H19 Cl O3
Name2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione;
Atovaquone
ChEMBLCHEMBL1450
DrugBankDB01117
ZINCZINC000116473771
PDB chain8wqm Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wqm Complex structure of AtHPPD with LB553
Resolution1.796 Å
Binding residue
(original residue number in PDB)		H226 S267 H308 F381 F419 G420 N423 F424
Binding residue
(residue number reindexed from 1)		H186 S219 H260 F333 F364 G365 N368 F369
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.27: 4-hydroxyphenylpyruvate dioxygenase.
Gene Ontology
Molecular Function
GO:0003868 4-hydroxyphenylpyruvate dioxygenase activity
GO:0005506 iron ion binding
GO:0016701 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006572 tyrosine catabolic process
GO:0009072 aromatic amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wqm, PDBe:8wqm, PDBj:8wqm
PDBsum8wqm
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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